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14479-58-4 | 2-Propenoic acid, 2-cyano-3-(4-methoxyphenyl)-, methyl ester, (2E)-
CAS No: 14479-58-4 Catalog No: AG001K5X MDL No:MFCD00630908
Product Description
Catalog Number:
AG001K5X
Chemical Name:
2-Propenoic acid, 2-cyano-3-(4-methoxyphenyl)-, methyl ester, (2E)-
CAS Number:
14479-58-4
Molecular Formula:
C12H11NO3
Molecular Weight:
217.2206
MDL Number:
MFCD00630908
IUPAC Name:
methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
InChI:
InChI=1S/C12H11NO3/c1-15-11-5-3-9(4-6-11)7-10(8-13)12(14)16-2/h3-7H,1-2H3/b10-7+
InChI Key:
MCFCPVVFVXSZSK-JXMROGBWSA-N
SMILES:
COc1ccc(cc1)/C=C(/C(=O)OC)\C#N
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
217.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.224g/mol
Monoisotopic Mass:
217.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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